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(5E)-5-(chloromethylidene)-N-[(2R,4R,6R)-4,6-dimethyl-5-oxodec-9-en-2-yl]octanamide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 73d57331-c59e-4f4e-9fa3-9bb0abe41b5d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
IUPAC Name (5E)-5-(chloromethylidene)-N-[(2R,4R,6R)-4,6-dimethyl-5-oxodec-9-en-2-yl]octanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H36ClNO2/c1-6-8-11-16(3)21(25)17(4)14-18(5)23-20(24)13-9-12-19(15-22)10-7-2/h6,15-18H,1,7-14H2,2-5H3,(H,23,24)/b19-15+/t16-,17-,18-/m1/s1
InChI Key MTSIKQYOKFAJKC-XGYSUURHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H36ClNO2
Molecular Weight 370.00 g/mol
Exact Mass 369.2434571 g/mol
Topological Polar Surface Area (TPSA) 46.20 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.78
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5E)-5-(chloromethylidene)-N-[(2R,4R,6R)-4,6-dimethyl-5-oxodec-9-en-2-yl]octanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9949 99.49%
Caco-2 - 0.5807 58.07%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5295 52.95%
OATP2B1 inhibitior - 0.8539 85.39%
OATP1B1 inhibitior + 0.8886 88.86%
OATP1B3 inhibitior + 0.9315 93.15%
MATE1 inhibitior - 0.9486 94.86%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.6473 64.73%
P-glycoprotein inhibitior - 0.6074 60.74%
P-glycoprotein substrate + 0.5207 52.07%
CYP3A4 substrate + 0.5962 59.62%
CYP2C9 substrate + 0.6012 60.12%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.5119 51.19%
CYP2C9 inhibition - 0.6661 66.61%
CYP2C19 inhibition - 0.6172 61.72%
CYP2D6 inhibition - 0.8554 85.54%
CYP1A2 inhibition + 0.5699 56.99%
CYP2C8 inhibition - 0.8203 82.03%
CYP inhibitory promiscuity + 0.5588 55.88%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6756 67.56%
Carcinogenicity (trinary) Non-required 0.6318 63.18%
Eye corrosion - 0.9411 94.11%
Eye irritation - 0.9555 95.55%
Skin irritation - 0.7436 74.36%
Skin corrosion - 0.8994 89.94%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8173 81.73%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8636 86.36%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.7000 70.00%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity + 0.6354 63.54%
Acute Oral Toxicity (c) III 0.6856 68.56%
Estrogen receptor binding + 0.5422 54.22%
Androgen receptor binding - 0.6302 63.02%
Thyroid receptor binding + 0.6937 69.37%
Glucocorticoid receptor binding + 0.7518 75.18%
Aromatase binding + 0.5285 52.85%
PPAR gamma - 0.5219 52.19%
Honey bee toxicity - 0.8362 83.62%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9422 94.22%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4040 P28482 MAP kinase ERK2 99.10% 83.82%
CHEMBL240 Q12809 HERG 98.98% 89.76%
CHEMBL2581 P07339 Cathepsin D 96.13% 98.95%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 95.34% 92.29%
CHEMBL221 P23219 Cyclooxygenase-1 94.96% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.58% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.37% 89.34%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.67% 93.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.05% 95.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.76% 91.11%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.13% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.85% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.28% 90.71%
CHEMBL255 P29275 Adenosine A2b receptor 86.84% 98.59%
CHEMBL230 P35354 Cyclooxygenase-2 86.65% 89.63%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.42% 95.17%
CHEMBL3401 O75469 Pregnane X receptor 86.10% 94.73%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.47% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.95% 96.09%
CHEMBL5979 P05186 Alkaline phosphatase, tissue-nonspecific isozyme 84.39% 85.40%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.02% 96.90%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.74% 97.50%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.38% 85.94%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.63% 98.75%
CHEMBL1829 O15379 Histone deacetylase 3 81.62% 95.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.49% 82.50%
CHEMBL2885 P07451 Carbonic anhydrase III 81.32% 87.45%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.32% 97.47%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.26% 94.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.81% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.77% 92.86%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162988019
LOTUS LTS0158347
wikiData Q105171850